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Information card for entry 4114366
Preview
| Coordinates | 4114366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 N O2 |
|---|---|
| Calculated formula | C21 H31 N O2 |
| SMILES | N1(C(=O)CC[C@@H](CC1)C(C)(C)C)C[C@]1(CCc2ccccc12)CO.N1(C(=O)CC[C@H](CC1)C(C)(C)C)C[C@@]1(CCc2ccccc12)CO |
| Title of publication | Unusual Tethering Effects in the Schmidt Reaction of Hydroxyalkyl Azides with Ketones: Cation-π and Steric Stabilization of a Pseudoaxial Phenyl Group |
| Authors of publication | Christopher E. Katz; Jeffrey Aubé |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 13948 - 13949 |
| a | 7.0765 ± 0.0004 Å |
| b | 22.4698 ± 0.0012 Å |
| c | 11.6678 ± 0.0006 Å |
| α | 90° |
| β | 100.383 ± 0.002° |
| γ | 90° |
| Cell volume | 1824.89 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114366.cif |
| 178914 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43. |
4114366.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114366.cif |
| 67671 | 2012-10-02 | cif/ Adding structures of 4114366 via cif-deposit CGI script. |
4114366.cif |
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Users of the data should acknowledge the original authors of the
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